(2S,4R)-4-[(3-cyanopyridin-2-yl)amino]-1-(1H-indol-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 610298
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: N1([C@H](C(=O)NC)C[C@@H](Nc2c(C#N)cccn2)C1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)cc[nH]2)Nc1ncccc1C#N
• InChI: InChI=1S/C21H22N6O/c1-23-21(28)19-10-17(26-20-16(11-22)3-2-7-25-20)13-27(19)12-14-4-5-18-15(9-14)6-8-24-18/h2-9,17,19,24H,10,12-13H2,1H3,(H,23,28)(H,25,26)/t17-,19+/m1/s1
• InChIKey: LTECJPQHUHAOIA-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[(3-cyanopyridin-2-yl)amino]-1-(1H-indol-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-[(3-cyanopyridin-2-yl)amino]-1-(1H-indol-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(3-cyanopyridin-2-yl)amino]-1-(1H-indol-5-ylmethyl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.590403
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.091514006
• LogD (pH = 7.4): 1.376897
• Log P: 1.5756598
• Molar Refractivity: 108.9636 cm^3
• Polarizability: 42.098766 Å^3
• Polar Surface Area: 96.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.09
• LOG S: -3.13
• Polar Surface Area: 96.84 Å^2
• Rotatable Bonds: 5